MMsINC Database Search


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MMsINC code: MMs03731210

Type: Neutral
Formula: C₁₄H₁₈N₂O

SMILES:

O=C(n1c2cc(C)c(cc2nc1)C)C(CC)C

InChI:

InChI=1/C14H18N2O/c1-5-9(2)14(17)16-8-15-12-6-10(3)11(4)7-13(12)16/h6-9H,5H2,1-4H3/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.3204 kcal/mol

Physical Properties
Molecular Weight: 230.311 g/mol	logS: -3.95986	SlogP: 3.33944	Reactive groups: 0

Topological Properties
Globularity: 0.0483622	Sterimol/B1: 2.30703	Sterimol/B2: 3.87389	Sterimol/B3: 4.2662
Sterimol/B4: 4.78769	Sterimol/L: 14.4454

Surface and Volume Properties
Accessible surface: 463.43	Positive charged surface: 295.307	Negative charged surface: 168.123	Volume: 242
Hydrophobic surface: 372.969	Hydrophilic surface: 90.461

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: no related molecules available.