MMsINC Database Search


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MMsINC code: MMs01746824

Type: Neutral
Formula: C₂₀H₂₁N₃O₂

SMILES:

O=C1N(N=C(c2c1cccc2)c1ccc(cc1)C)CCC(=O)N(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.6655 kcal/mol

Physical Properties
Molecular Weight: 335.407 g/mol	logS: -4.27578	SlogP: 2.68152	Reactive groups: 0

Topological Properties
Globularity: 0.0574969	Sterimol/B1: 2.49432	Sterimol/B2: 3.58985	Sterimol/B3: 3.70928
Sterimol/B4: 10.4256	Sterimol/L: 16.7085

Surface and Volume Properties
Accessible surface: 614.565	Positive charged surface: 412.395	Negative charged surface: 202.171	Volume: 334.875
Hydrophobic surface: 540.904	Hydrophilic surface: 73.661

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.