MMsINC Database Search


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MMsINC code: MMs00582970

Type: Neutral
Formula: C₁₈H₂₀N₄O₂

SMILES:

O(C)c1ccc(cc1)CC(=O)Nc1nn(c2nc(cc(c12)C)C)C

InChI:

InChI=1/C18H20N4O2/c1-11-9-12(2)19-18-16(11)17(21-22(18)3)20-15(23)10-13-5-7-14(24-4)8-6-13/h5-9H,10H2,1-4H3,(H,20,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.4526 kcal/mol

Physical Properties
Molecular Weight: 324.384 g/mol	logS: -4.72094	SlogP: 3.13411	Reactive groups: 0

Topological Properties
Globularity: 0.0379752	Sterimol/B1: 2.19699	Sterimol/B2: 3.17199	Sterimol/B3: 4.23231
Sterimol/B4: 8.11392	Sterimol/L: 19.1402

Surface and Volume Properties
Accessible surface: 610.61	Positive charged surface: 439.753	Negative charged surface: 165.319	Volume: 316.625
Hydrophobic surface: 547.283	Hydrophilic surface: 63.327

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.