MMsINC Database Search


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MMsINC code: MMs01136680

Type: Neutral
Formula: C₂₁H₂₉N₃O₂S

SMILES:

s1c(ccc1C)CN(Cc1ccccc1)C(=O)CNCCN1CCOCC1

InChI:

InChI=1/C21H29N3O2S/c1-18-7-8-20(27-18)17-24(16-19-5-3-2-4-6-19)21(25)15-22-9-10-23-11-13-26-14-12-23/h2-8,22H,9-17H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.8814 kcal/mol

Physical Properties
Molecular Weight: 387.548 g/mol	logS: -3.26929	SlogP: 3.03992	Reactive groups: 0

Topological Properties
Globularity: 0.0474426	Sterimol/B1: 2.46184	Sterimol/B2: 2.50279	Sterimol/B3: 4.92931
Sterimol/B4: 11.2596	Sterimol/L: 18.7374

Surface and Volume Properties
Accessible surface: 696.1	Positive charged surface: 484.778	Negative charged surface: 211.323	Volume: 388.75
Hydrophobic surface: 624.449	Hydrophilic surface: 71.651

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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

MMs01136681
COMGENEX-ZINC04407135