MMsINC Database Search


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MMsINC code: MMs01023460

Type: Neutral
Formula: C₂₀H₂₄ClN₃O

SMILES:

Clc1cc(ccc1NC(=O)NCCCN1CCCc2c1cccc2)C

InChI:

InChI=1/C20H24ClN3O/c1-15-9-10-18(17(21)14-15)23-20(25)22-11-5-13-24-12-4-7-16-6-2-3-8-19(16)24/h2-3,6,8-10,14H,4-5,7,11-13H2,1H3,(H2,22,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.024 kcal/mol

Physical Properties
Molecular Weight: 357.885 g/mol	logS: -4.94556	SlogP: 4.61279	Reactive groups: 0

Topological Properties
Globularity: 0.0124715	Sterimol/B1: 2.68116	Sterimol/B2: 3.10549	Sterimol/B3: 4.37116
Sterimol/B4: 6.11459	Sterimol/L: 20.3989

Surface and Volume Properties
Accessible surface: 654.184	Positive charged surface: 407.805	Negative charged surface: 246.379	Volume: 348.875
Hydrophobic surface: 586.047	Hydrophilic surface: 68.137

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.