MMsINC Database Search


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MMsINC code: MMs00877929

Type: Neutral
Formula: C₁₈H₂₀ClN₃

SMILES:

Clc1ccc(cc1)CNc1cc2ncn(c2cc1)CCCC

InChI:

InChI=1/C18H20ClN3/c1-2-3-10-22-13-21-17-11-16(8-9-18(17)22)20-12-14-4-6-15(19)7-5-14/h4-9,11,13,20H,2-3,10,12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.5336 kcal/mol

Physical Properties
Molecular Weight: 313.832 g/mol	logS: -5.04144	SlogP: 5.6347	Reactive groups: 0

Topological Properties
Globularity: 0.0428276	Sterimol/B1: 2.22496	Sterimol/B2: 2.97468	Sterimol/B3: 3.97851
Sterimol/B4: 6.75771	Sterimol/L: 19.8132

Surface and Volume Properties
Accessible surface: 596.606	Positive charged surface: 361.591	Negative charged surface: 235.015	Volume: 315.625
Hydrophobic surface: 527.227	Hydrophilic surface: 69.379

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.