MMsINC Database Search


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MMsINC code: MMs01019394

Type: Neutral
Formula: C₁₉H₂₁N₃O₂

SMILES:

O=C1Nc2c(-c3n(C)c(cc13)C(=O)N1CC(CCC1)C)cccc2

InChI:

InChI=1/C19H21N3O2/c1-12-6-5-9-22(11-12)19(24)16-10-14-17(21(16)2)13-7-3-4-8-15(13)20-18(14)23/h3-4,7-8,10,12H,5-6,9,11H2,1-2H3,(H,20,23)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.9912 kcal/mol

Physical Properties
Molecular Weight: 323.396 g/mol	logS: -3.59076	SlogP: 3.4891	Reactive groups: 0

Topological Properties
Globularity: 0.0425774	Sterimol/B1: 3.17443	Sterimol/B2: 3.47138	Sterimol/B3: 3.51742
Sterimol/B4: 6.11155	Sterimol/L: 17.0635

Surface and Volume Properties
Accessible surface: 558.236	Positive charged surface: 371.519	Negative charged surface: 186.717	Volume: 312.875
Hydrophobic surface: 424.179	Hydrophilic surface: 134.057

Pharmacophoric Properties
Hydrogen bond donors: 1	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.