MMsINC Database Search


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MMsINC code: MMs00908135

Type: Neutral
Formula: C₂₁H₂₂ClN₃O₂

SMILES:

Clc1ccc(cc1)CCNC(=O)C1CCN(CC1)c1oc2c(n1)cccc2

InChI:

InChI=1/C21H22ClN3O2/c22-17-7-5-15(6-8-17)9-12-23-20(26)16-10-13-25(14-11-16)21-24-18-3-1-2-4-19(18)27-21/h1-8,16H,9-14H2,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.2724 kcal/mol

Physical Properties
Molecular Weight: 383.879 g/mol	logS: -5.58913	SlogP: 4.05647	Reactive groups: 0

Topological Properties
Globularity: 0.0219551	Sterimol/B1: 3.1057	Sterimol/B2: 3.16205	Sterimol/B3: 3.61922
Sterimol/B4: 5.42023	Sterimol/L: 23.4316

Surface and Volume Properties
Accessible surface: 683.474	Positive charged surface: 408.991	Negative charged surface: 274.483	Volume: 361.25
Hydrophobic surface: 594.497	Hydrophilic surface: 88.977

Pharmacophoric Properties
Hydrogen bond donors: 1	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.