MMsINC Database Search


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MMsINC code: MMs02847073

Type: Neutral
Formula: C₁₅H₁₈N₂O

SMILES:

OC(CNc1nc(cc(c1)C)C)c1ccccc1

InChI:

InChI=1/C15H18N2O/c1-11-8-12(2)17-15(9-11)16-10-14(18)13-6-4-3-5-7-13/h3-9,14,18H,10H2,1-2H3,(H,16,17)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.1338 kcal/mol

Physical Properties
Molecular Weight: 242.322 g/mol	logS: -2.58713	SlogP: 2.93944	Reactive groups: 0

Topological Properties
Globularity: 0.0680287	Sterimol/B1: 1.969	Sterimol/B2: 3.4594	Sterimol/B3: 3.81288
Sterimol/B4: 6.96895	Sterimol/L: 15.5022

Surface and Volume Properties
Accessible surface: 507.759	Positive charged surface: 316.735	Negative charged surface: 191.024	Volume: 255
Hydrophobic surface: 429.198	Hydrophilic surface: 78.561

Pharmacophoric Properties
Hydrogen bond donors: 2	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.