MMsINC Database Search


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MMsINC code: MMs01684738

Type: Neutral
Formula: C₂₂H₂₄N₄O

SMILES:

O=C(N1CCN(CC1)c1ncccc1)c1ccc(-n2c(ccc2C)C)cc1

InChI:

InChI=1/C22H24N4O/c1-17-6-7-18(2)26(17)20-10-8-19(9-11-20)22(27)25-15-13-24(14-16-25)21-5-3-4-12-23-21/h3-12H,13-16H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=162.756 kcal/mol

Physical Properties
Molecular Weight: 360.461 g/mol	logS: -3.1366	SlogP: 3.45154	Reactive groups: 0

Topological Properties
Globularity: 0.0721067	Sterimol/B1: 2.42756	Sterimol/B2: 3.72564	Sterimol/B3: 5.23567
Sterimol/B4: 6.19866	Sterimol/L: 18.3016

Surface and Volume Properties
Accessible surface: 642.353	Positive charged surface: 437.998	Negative charged surface: 204.354	Volume: 363
Hydrophobic surface: 581.262	Hydrophilic surface: 61.091

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.