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ACROSORGANICS-ZINC01665103

MMsINC code: MMs00010387

Type: Neutral
Formula: C₁₀H₁₅N

SMILES:

NC(CCc1ccccc1)C

InChI:

InChI=1/C10H15N/c1-9(11)7-8-10-5-3-2-4-6-10/h2-6,9H,7-8,11H2,1H3/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.5107 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 149.237 g/mol	logS: -1.64025	SlogP: 1.96637	Reactive groups: 0

Topological Properties
Globularity: 0.0988433	Sterimol/B1: 2.38928	Sterimol/B2: 2.86509	Sterimol/B3: 4.13473
Sterimol/B4: 4.29147	Sterimol/L: 12.3979

Surface and Volume Properties
Accessible surface: 379.755	Positive charged surface: 251.888	Negative charged surface: 127.867	Volume: 173.5
Hydrophobic surface: 305.694	Hydrophilic surface: 74.061

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

MMs00010388
ACROSORGANICS-ZINC01665103