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MMsINC code: MMs01963348

Type: Neutral
Formula: C₂₁H₂₉N₃O₂

SMILES:

O1CCN(CC1)CCCN(Cc1c2c(ccc1)cccc2)C(=O)N(C)C

InChI:

InChI=1/C21H29N3O2/c1-22(2)21(25)24(12-6-11-23-13-15-26-16-14-23)17-19-9-5-8-18-7-3-4-10-20(18)19/h3-5,7-10H,6,11-17H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=143.697 kcal/mol

Physical Properties
Molecular Weight: 355.482 g/mol	logS: -3.42927	SlogP: 3.3121	Reactive groups: 0

Topological Properties
Globularity: 0.150227	Sterimol/B1: 2.35272	Sterimol/B2: 3.60649	Sterimol/B3: 4.1329
Sterimol/B4: 10.5846	Sterimol/L: 14.3463

Surface and Volume Properties
Accessible surface: 608.843	Positive charged surface: 463.196	Negative charged surface: 138.288	Volume: 363.125
Hydrophobic surface: 564.056	Hydrophilic surface: 44.787

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs01963349
IBS-ZINC06663309