MMsINC Database Search


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MMsINC code: MMs02554386

Type: Neutral
Formula: C₁₈H₂₀ClN₃

SMILES:

Clc1ccc(cc1)/C(=N/N1CCN(CC1)c1ccccc1)/C

InChI:

InChI=1/C18H20ClN3/c1-15(16-7-9-17(19)10-8-16)20-22-13-11-21(12-14-22)18-5-3-2-4-6-18/h2-10H,11-14H2,1H3/b20-15-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=167.239 kcal/mol

Physical Properties
Molecular Weight: 313.832 g/mol	logS: -4.16967	SlogP: 3.8862	Reactive groups: 0

Topological Properties
Globularity: 0.104028	Sterimol/B1: 2.51594	Sterimol/B2: 2.5679	Sterimol/B3: 4.85645
Sterimol/B4: 8.54391	Sterimol/L: 15.1362

Surface and Volume Properties
Accessible surface: 553.373	Positive charged surface: 322.701	Negative charged surface: 230.672	Volume: 309.75
Hydrophobic surface: 527.055	Hydrophilic surface: 26.318

Pharmacophoric Properties
Hydrogen bond donors: 0	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.