MMsINC Database Search


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MMsINC code: MMs01343898

Type: Neutral
Formula: C₂₀H₂₁N₃O₂

SMILES:

O(CC(=O)Nc1ccc(cc1)C(CC)C)c1ncnc2c1cccc2

InChI:

InChI=1/C20H21N3O2/c1-3-14(2)15-8-10-16(11-9-15)23-19(24)12-25-20-17-6-4-5-7-18(17)21-13-22-20/h4-11,13-14H,3,12H2,1-2H3,(H,23,24)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.4548 kcal/mol

Physical Properties
Molecular Weight: 335.407 g/mol	logS: -6.51207	SlogP: 4.1608	Reactive groups: 0

Topological Properties
Globularity: 0.021255	Sterimol/B1: 2.34486	Sterimol/B2: 4.28285	Sterimol/B3: 4.59327
Sterimol/B4: 5.35164	Sterimol/L: 20.3886

Surface and Volume Properties
Accessible surface: 637.682	Positive charged surface: 413.253	Negative charged surface: 217.89	Volume: 333.875
Hydrophobic surface: 473.594	Hydrophilic surface: 164.088

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.