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ACROSORGANICS-ZINC01705109

MMsINC code: MMs00011456

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.1227 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: 0.089898	Sterimol/B1: 2.29994	Sterimol/B2: 2.94796	Sterimol/B3: 4.0846
Sterimol/B4: 4.22299	Sterimol/L: 12.3895

Surface and Volume Properties
Accessible surface: 377.176	Positive charged surface: 254.091	Negative charged surface: 123.084	Volume: 174.625
Hydrophobic surface: 304.472	Hydrophilic surface: 72.704

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

MMs00011457
ACROSORGANICS-ZINC01705109