MMsINC Database Search


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MMsINC code: MMs01280350

Type: Neutral
Formula: C₂₁H₂₇N₃O₂

SMILES:

O=C1N(CN2CCC(=CC2)c2ccccc2)C(=O)NC12CCC(CC2)C

InChI:

InChI=1/C21H27N3O2/c1-16-7-11-21(12-8-16)19(25)24(20(26)22-21)15-23-13-9-18(10-14-23)17-5-3-2-4-6-17/h2-6,9,16H,7-8,10-15H2,1H3,(H,22,26)/t16-,21-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.7395 kcal/mol

Physical Properties
Molecular Weight: 353.466 g/mol	logS: -3.93831	SlogP: 3.2339	Reactive groups: 0

Topological Properties
Globularity: 0.0830949	Sterimol/B1: 2.6316	Sterimol/B2: 3.46268	Sterimol/B3: 4.66824
Sterimol/B4: 7.38421	Sterimol/L: 17.6271

Surface and Volume Properties
Accessible surface: 623.484	Positive charged surface: 438.368	Negative charged surface: 185.117	Volume: 354.25
Hydrophobic surface: 507.138	Hydrophilic surface: 116.346

Pharmacophoric Properties
Hydrogen bond donors: 1	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.