MMsINC Database Search


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MMsINC code: MMs01270726

Type: Neutral
Formula: C₂₀H₁₉N₃O₂

SMILES:

O=C1N(N=C(c2c1cccc2)C(=O)N1CCCC1)Cc1ccccc1

InChI:

InChI=1/C20H19N3O2/c24-19-17-11-5-4-10-16(17)18(20(25)22-12-6-7-13-22)21-23(19)14-15-8-2-1-3-9-15/h1-5,8-11H,6-7,12-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.098 kcal/mol

Physical Properties
Molecular Weight: 333.391 g/mol	logS: -4.47232	SlogP: 2.9355	Reactive groups: 0

Topological Properties
Globularity: 0.122353	Sterimol/B1: 2.16021	Sterimol/B2: 2.26868	Sterimol/B3: 5.27717
Sterimol/B4: 11.0186	Sterimol/L: 13.1437

Surface and Volume Properties
Accessible surface: 567.316	Positive charged surface: 359.455	Negative charged surface: 207.862	Volume: 324.125
Hydrophobic surface: 494.881	Hydrophilic surface: 72.435

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.