MMsINC Database Search


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MMsINC code: MMs00917453

Type: Neutral
Formula: C₁₈H₂₀N₂O

SMILES:

O=C1NC(C)C(NC(C1)c1ccccc1)c1ccccc1

InChI:

InChI=1/C18H20N2O/c1-13-18(15-10-6-3-7-11-15)20-16(12-17(21)19-13)14-8-4-2-5-9-14/h2-11,13,16,18,20H,12H2,1H3,(H,19,21)/t13-,16+,18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.1372 kcal/mol

Physical Properties
Molecular Weight: 280.371 g/mol	logS: -3.42382	SlogP: 3.158	Reactive groups: 0

Topological Properties
Globularity: 0.178616	Sterimol/B1: 2.03764	Sterimol/B2: 4.22409	Sterimol/B3: 5.57714
Sterimol/B4: 5.99444	Sterimol/L: 13.5458

Surface and Volume Properties
Accessible surface: 518.206	Positive charged surface: 294.966	Negative charged surface: 223.24	Volume: 285.25
Hydrophobic surface: 426.333	Hydrophilic surface: 91.873

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.