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NCID-ZINC01720770

MMsINC code: MMs02345693

Type: Tautomer
Formula: C₁₀H₁₅N

SMILES:

N(C(CC)c1ccccc1)C

InChI:

InChI=1/C10H15N/c1-3-10(11-2)9-7-5-4-6-8-9/h4-8,10-11H,3H2,1-2H3/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.2764 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 149.237 g/mol	logS: -1.65436	SlogP: 2.4526	Reactive groups: 0

Topological Properties
Globularity: 0.229565	Sterimol/B1: 2.42269	Sterimol/B2: 3.65343	Sterimol/B3: 3.77275
Sterimol/B4: 5.95124	Sterimol/L: 10.9117

Surface and Volume Properties
Accessible surface: 374.208	Positive charged surface: 264.81	Negative charged surface: 109.398	Volume: 177
Hydrophobic surface: 339.62	Hydrophilic surface: 34.588

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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Parent related molecule:

MMs02345692
NCID-ZINC01720770