MMsINC Database Search


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MMsINC code: MMs02212577

Type: Neutral
Formula: C₁₈H₂₂ClN₂+

SMILES:

Clc1cc2c(cc1)C(c1ncccc1CC2)CC[NH+](C)C

InChI:

InChI=1/C18H21ClN2/c1-21(2)11-9-17-16-8-7-15(19)12-14(16)6-5-13-4-3-10-20-18(13)17/h3-4,7-8,10,12,17H,5-6,9,11H2,1-2H3/p+1/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.4947 kcal/mol

Physical Properties
Molecular Weight: 301.841 g/mol	logS: -3.29906	SlogP: 2.50004	Reactive groups: 0

Topological Properties
Globularity: 0.313778	Sterimol/B1: 3.92971	Sterimol/B2: 4.16981	Sterimol/B3: 6.66979
Sterimol/B4: 7.29195	Sterimol/L: 11.5656

Surface and Volume Properties
Accessible surface: 546.074	Positive charged surface: 375.464	Negative charged surface: 170.61	Volume: 307.625
Hydrophobic surface: 486.236	Hydrophilic surface: 59.838

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

MMs02212578
NCID-ZINC00000179