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NCID-ZINC05554550

MMsINC code: MMs02475211

Type: Ionized
Formula: C₂₃H₂₅N₂O₂+

SMILES:

O(C)c1c-2c3C4[NH+](CCCC4c4c-2[nH]c2c4cccc2)CCc3cc1OC

InChI:

InChI=1/C23H24N2O2/c1-26-17-12-13-9-11-25-10-5-7-15-19-14-6-3-4-8-16(14)24-21(19)20(23(17)27-2)18(13)22(15)25/h3-4,6,8,12,15,22,24H,5,7,9-11H2,1-2H3/p+1/t15-,22+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.374 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 361.465 g/mol	logS: -4.81246	SlogP: 3.32067	Reactive groups: 0

Topological Properties
Globularity: 0.0521251	Sterimol/B1: 2.59934	Sterimol/B2: 3.72521	Sterimol/B3: 4.86554
Sterimol/B4: 7.71168	Sterimol/L: 15.3915

Surface and Volume Properties
Accessible surface: 591.657	Positive charged surface: 457.139	Negative charged surface: 129.556	Volume: 357.625
Hydrophobic surface: 550.994	Hydrophilic surface: 40.663

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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:

MMs02475210
NCID-ZINC05554550