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NCID-ZINC05850652

MMsINC code: MMs02507796

Type: Ionized
Formula: C₂₃H₃₃N₂O₃+

SMILES:

O(C)c1cc2CCC3C4CC(=O)N(CC[NH+](C)C)C(=O)C4(CCC3c2cc1)C

InChI:

InChI=1/C23H32N2O3/c1-23-10-9-18-17-8-6-16(28-4)13-15(17)5-7-19(18)20(23)14-21(26)25(22(23)27)12-11-24(2)3/h6,8,13,18-20H,5,7,9-12,14H2,1-4H3/p+1/t18-,19+,20+,23-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.8299 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 385.528 g/mol	logS: -4.31918	SlogP: 1.66087	Reactive groups: 0

Topological Properties
Globularity: 0.130606	Sterimol/B1: 2.38499	Sterimol/B2: 3.34391	Sterimol/B3: 5.07083
Sterimol/B4: 9.92643	Sterimol/L: 16.3563

Surface and Volume Properties
Accessible surface: 639.001	Positive charged surface: 505.408	Negative charged surface: 133.592	Volume: 394.125
Hydrophobic surface: 513.637	Hydrophilic surface: 125.364

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
Chiral centers: 4

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs02507795
NCID-ZINC05850652