MMsINC Database Search


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MMsINC code: MMs01152586

Type: Neutral
Formula: C₂₃H₂₄N₄O

SMILES:

O(Cc1ccccc1)C=1c2n(C=CC=1)c(NC(C)(C)C)c(n2)-c1ncccc1

InChI:

InChI=1/C23H24N4O/c1-23(2,3)26-22-20(18-12-7-8-14-24-18)25-21-19(13-9-15-27(21)22)28-16-17-10-5-4-6-11-17/h4-15,26H,16H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=332.05 kcal/mol

Physical Properties
Molecular Weight: 372.472 g/mol	logS: -4.66522	SlogP: 5.4639	Reactive groups: 0

Topological Properties
Globularity: 0.0595338	Sterimol/B1: 2.37247	Sterimol/B2: 3.48772	Sterimol/B3: 4.99013
Sterimol/B4: 9.63902	Sterimol/L: 16.893

Surface and Volume Properties
Accessible surface: 663.514	Positive charged surface: 416.727	Negative charged surface: 246.787	Volume: 370.5
Hydrophobic surface: 578.314	Hydrophilic surface: 85.2

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.