MMsINC Database Search


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MMsINC code: MMs02243047

Type: Neutral
Formula: C₁₇H₂₂ClN₃

SMILES:

Clc1ccc(cc1)C(N(CCN(C)C)c1ncccc1)C

InChI:

InChI=1/C17H22ClN3/c1-14(15-7-9-16(18)10-8-15)21(13-12-20(2)3)17-6-4-5-11-19-17/h4-11,14H,12-13H2,1-3H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.3325 kcal/mol

Physical Properties
Molecular Weight: 303.837 g/mol	logS: -3.0927	SlogP: 3.9597	Reactive groups: 0

Topological Properties
Globularity: 0.23746	Sterimol/B1: 2.11532	Sterimol/B2: 3.47948	Sterimol/B3: 6.51055
Sterimol/B4: 7.96068	Sterimol/L: 13.6802

Surface and Volume Properties
Accessible surface: 555.775	Positive charged surface: 364.215	Negative charged surface: 191.561	Volume: 309.375
Hydrophobic surface: 530.118	Hydrophilic surface: 25.657

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs02243048
NCID-ZINC01587109