MMsINC Database Search


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MMsINC code: MMs00427068

Type: Neutral
Formula: C₁₁H₁₇N

SMILES:

NC(CCCc1ccccc1)C

InChI:

InChI=1/C11H17N/c1-10(12)6-5-9-11-7-3-2-4-8-11/h2-4,7-8,10H,5-6,9,12H2,1H3/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.4071 kcal/mol

Physical Properties
Molecular Weight: 163.264 g/mol	logS: -2.15547	SlogP: 2.35647	Reactive groups: 0

Topological Properties
Globularity: 0.0834902	Sterimol/B1: 2.92991	Sterimol/B2: 3.32176	Sterimol/B3: 3.42167
Sterimol/B4: 4.00393	Sterimol/L: 13.5014

Surface and Volume Properties
Accessible surface: 403.262	Positive charged surface: 274.806	Negative charged surface: 128.456	Volume: 190.5
Hydrophobic surface: 329.315	Hydrophilic surface: 73.947

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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

MMs00427069
ASINEX-ZINC04997811