MMsINC Database Search


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MMsINC code: MMs02903965

Type: Neutral
Formula: C₁₅H₂₂N₂O

SMILES:

O=C1N(C)C(NC1Cc1ccccc1)C(C)(C)C

InChI:

InChI=1/C15H22N2O/c1-15(2,3)14-16-12(13(18)17(14)4)10-11-8-6-5-7-9-11/h5-9,12,14,16H,10H2,1-4H3/t12-,14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.1448 kcal/mol

Physical Properties
Molecular Weight: 246.354 g/mol	logS: -2.21552	SlogP: 2.03147	Reactive groups: 0

Topological Properties
Globularity: 0.098354	Sterimol/B1: 2.76134	Sterimol/B2: 3.83704	Sterimol/B3: 3.93714
Sterimol/B4: 5.7604	Sterimol/L: 13.16

Surface and Volume Properties
Accessible surface: 474.932	Positive charged surface: 308.806	Negative charged surface: 166.125	Volume: 261.875
Hydrophobic surface: 386.591	Hydrophilic surface: 88.341

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.