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MMsINC code: MMs01153370

Type: Ionized
Formula: C₂₁H₂₆N₃O₃+

SMILES:

O(CC)c1ccccc1N1C(=Nc2c(cccc2)C1=O)C([NH2+]CCOC)C

InChI:

InChI=1/C21H25N3O3/c1-4-27-19-12-8-7-11-18(19)24-20(15(2)22-13-14-26-3)23-17-10-6-5-9-16(17)21(24)25/h5-12,15,22H,4,13-14H2,1-3H3/p+1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.6399 kcal/mol

Physical Properties
Molecular Weight: 368.457 g/mol	logS: -4.49931	SlogP: 2.374	Reactive groups: 0

Topological Properties
Globularity: 0.380756	Sterimol/B1: 2.18151	Sterimol/B2: 4.11147	Sterimol/B3: 8.3392
Sterimol/B4: 9.60641	Sterimol/L: 13.7616

Surface and Volume Properties
Accessible surface: 642.76	Positive charged surface: 457.255	Negative charged surface: 185.504	Volume: 372.875
Hydrophobic surface: 556.158	Hydrophilic surface: 86.602

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

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:

MMs01153369
COMGENEX-ZINC04708181