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MMsINC code: MMs01157033

Type: Neutral
Formula: C₁₄H₁₈ClN₂+

SMILES:

Clc1nc2c(cc1C[NH2+]CCCC)cccc2

InChI:

InChI=1/C14H17ClN2/c1-2-3-8-16-10-12-9-11-6-4-5-7-13(11)17-14(12)15/h4-7,9,16H,2-3,8,10H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.6171 kcal/mol

Physical Properties
Molecular Weight: 249.765 g/mol	logS: -3.77928	SlogP: 3.0181	Reactive groups: 0

Topological Properties
Globularity: 0.0555554	Sterimol/B1: 2.32247	Sterimol/B2: 3.90563	Sterimol/B3: 4.80693
Sterimol/B4: 5.10869	Sterimol/L: 16.9001

Surface and Volume Properties
Accessible surface: 509.431	Positive charged surface: 311.372	Negative charged surface: 192.49	Volume: 254.25
Hydrophobic surface: 433.895	Hydrophilic surface: 75.536

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

MMs01157034
COMGENEX-ZINC04752244