MMsINC Database Search


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MMsINC code: MMs01059892

Type: Neutral
Formula: C₂₁H₂₄N₄O

SMILES:

O=C(N1CCN(CC1)c1ncccc1)c1cc2c(n(C)c(C)c2C)cc1

InChI:

InChI=1/C21H24N4O/c1-15-16(2)23(3)19-8-7-17(14-18(15)19)21(26)25-12-10-24(11-13-25)20-6-4-5-9-22-20/h4-9,14H,10-13H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.183 kcal/mol

Physical Properties
Molecular Weight: 348.45 g/mol	logS: -3.0065	SlogP: 3.51174	Reactive groups: 0

Topological Properties
Globularity: 0.0847014	Sterimol/B1: 2.43011	Sterimol/B2: 2.80944	Sterimol/B3: 5.77942
Sterimol/B4: 7.34727	Sterimol/L: 17.3605

Surface and Volume Properties
Accessible surface: 623.593	Positive charged surface: 442.002	Negative charged surface: 176.951	Volume: 350.5
Hydrophobic surface: 561.731	Hydrophilic surface: 61.862

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.