MMsINC Database Search


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MMsINC code: MMs00388106

Type: Neutral
Formula: C₂₁H₃₀ClN₃O₂

SMILES:

Clc1ccc(cc1)CCNC(=O)C1CCN(CC1)C(=O)NC1CCCCC1

InChI:

InChI=1/C21H30ClN3O2/c22-18-8-6-16(7-9-18)10-13-23-20(26)17-11-14-25(15-12-17)21(27)24-19-4-2-1-3-5-19/h6-9,17,19H,1-5,10-15H2,(H,23,26)(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.347 kcal/mol

Physical Properties
Molecular Weight: 391.943 g/mol	logS: -4.01457	SlogP: 3.75297	Reactive groups: 0

Topological Properties
Globularity: 0.0397967	Sterimol/B1: 2.84433	Sterimol/B2: 3.65955	Sterimol/B3: 3.75139
Sterimol/B4: 7.10148	Sterimol/L: 22.5778

Surface and Volume Properties
Accessible surface: 707.02	Positive charged surface: 477.629	Negative charged surface: 229.391	Volume: 384
Hydrophobic surface: 636.456	Hydrophilic surface: 70.564

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.