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PUBCHEM-ZINC06071581

MMsINC code: MMs03524409

Type: Neutral
Formula: C₁₀H₁₅N

SMILES:

NC(Cc1cc(ccc1)C)C

InChI:

InChI=1/C10H15N/c1-8-4-3-5-10(6-8)7-9(2)11/h3-6,9H,7,11H2,1-2H3/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.6694 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 149.237 g/mol	logS: -1.9124	SlogP: 1.88469	Reactive groups: 0

Topological Properties
Globularity: 0.0884403	Sterimol/B1: 2.40451	Sterimol/B2: 2.97992	Sterimol/B3: 3.15204
Sterimol/B4: 5.95435	Sterimol/L: 11.222

Surface and Volume Properties
Accessible surface: 376.29	Positive charged surface: 252.693	Negative charged surface: 123.598	Volume: 174.75
Hydrophobic surface: 306.736	Hydrophilic surface: 69.554

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

MMs03524410
PUBCHEM-ZINC06071581