MMsINC Database Search


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MMsINC code: MMs00316490

Type: Neutral
Formula: C₁₅H₂₁N₃O₂

SMILES:

O=C1Nc2cc(C)c(cc2NC1CC(=O)NC(C)C)C

InChI:

InChI=1/C15H21N3O2/c1-8(2)16-14(19)7-13-15(20)18-12-6-10(4)9(3)5-11(12)17-13/h5-6,8,13,17H,7H2,1-4H3,(H,16,19)(H,18,20)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.3394 kcal/mol

Physical Properties
Molecular Weight: 275.352 g/mol	logS: -3.18902	SlogP: 1.95074	Reactive groups: 0

Topological Properties
Globularity: 0.0839468	Sterimol/B1: 2.16201	Sterimol/B2: 2.8217	Sterimol/B3: 4.16879
Sterimol/B4: 8.57435	Sterimol/L: 14.9342

Surface and Volume Properties
Accessible surface: 532.59	Positive charged surface: 357.07	Negative charged surface: 175.52	Volume: 275
Hydrophobic surface: 373.681	Hydrophilic surface: 158.909

Pharmacophoric Properties
Hydrogen bond donors: 3	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.