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MMsINC code: MMs01206555

Type: Neutral
Formula: C₂₁H₃₀N₃O₃+

SMILES:

O1CC[NH+](CC1)CCNC(=O)c1n(Cc2cc(OC)ccc2)c(cc1C)C

InChI:

InChI=1/C21H29N3O3/c1-16-13-17(2)24(15-18-5-4-6-19(14-18)26-3)20(16)21(25)22-7-8-23-9-11-27-12-10-23/h4-6,13-14H,7-12,15H2,1-3H3,(H,22,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.627 kcal/mol

Physical Properties
Molecular Weight: 372.489 g/mol	logS: -2.47828	SlogP: 1.07314	Reactive groups: 0

Topological Properties
Globularity: 0.0796225	Sterimol/B1: 2.40755	Sterimol/B2: 2.49241	Sterimol/B3: 5.29328
Sterimol/B4: 8.97691	Sterimol/L: 18.9176

Surface and Volume Properties
Accessible surface: 680.945	Positive charged surface: 518.329	Negative charged surface: 162.616	Volume: 384.75
Hydrophobic surface: 592.163	Hydrophilic surface: 88.782

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

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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Ions/Tautomers related molecules

MMs01206556
COMGENEX-ZINC06774512