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MMsINC code: MMs02797704

Type: Neutral
Formula: C₂₁H₂₃N₃O

SMILES:

O=C(N1CCC(CC1)c1[nH]c2c(n1)cccc2)c1ccc(cc1)CC

InChI:

InChI=1/C21H23N3O/c1-2-15-7-9-17(10-8-15)21(25)24-13-11-16(12-14-24)20-22-18-5-3-4-6-19(18)23-20/h3-10,16H,2,11-14H2,1H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.7376 kcal/mol

Physical Properties
Molecular Weight: 333.435 g/mol	logS: -4.92199	SlogP: 4.14507	Reactive groups: 0

Topological Properties
Globularity: 0.0767304	Sterimol/B1: 2.15739	Sterimol/B2: 3.78361	Sterimol/B3: 4.02118
Sterimol/B4: 8.00181	Sterimol/L: 17.9821

Surface and Volume Properties
Accessible surface: 613.843	Positive charged surface: 397.131	Negative charged surface: 216.712	Volume: 338
Hydrophobic surface: 519.967	Hydrophilic surface: 93.876

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
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: no related molecules available.