MMsINC Database Search


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MMsINC code: MMs02305846

Type: Neutral
Formula: C₁₅H₁₈N₂

SMILES:

Nc1cc(C)c(cc1)Cc1ccc(N)cc1C

InChI:

InChI=1/C15H18N2/c1-10-7-14(16)5-3-12(10)9-13-4-6-15(17)8-11(13)2/h3-8H,9,16-17H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.8806 kcal/mol

Physical Properties
Molecular Weight: 226.323 g/mol	logS: -3.89086	SlogP: 3.05861	Reactive groups: 0

Topological Properties
Globularity: 0.162869	Sterimol/B1: 2.29242	Sterimol/B2: 3.4723	Sterimol/B3: 5.53538
Sterimol/B4: 6.09839	Sterimol/L: 13.328

Surface and Volume Properties
Accessible surface: 456.667	Positive charged surface: 305.779	Negative charged surface: 150.888	Volume: 244.125
Hydrophobic surface: 333.573	Hydrophilic surface: 123.094

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

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.