MMsINC Database Search


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MMsINC code: MMs00766531

Type: Neutral
Formula: C₂₁H₂₄N₄O₂

SMILES:

O=C1N(C)C(=O)C2N(NC(C12)c1ccc(N(C)C)cc1)Cc1ccccc1

InChI:

InChI=1/C21H24N4O2/c1-23(2)16-11-9-15(10-12-16)18-17-19(21(27)24(3)20(17)26)25(22-18)13-14-7-5-4-6-8-14/h4-12,17-19,22H,13H2,1-3H3/t17-,18-,19+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.6608 kcal/mol

Physical Properties
Molecular Weight: 364.449 g/mol	logS: -2.92004	SlogP: 2.1594	Reactive groups: 0

Topological Properties
Globularity: 0.0861791	Sterimol/B1: 2.23675	Sterimol/B2: 2.94757	Sterimol/B3: 4.20132
Sterimol/B4: 11.1523	Sterimol/L: 16.2457

Surface and Volume Properties
Accessible surface: 633.361	Positive charged surface: 452.326	Negative charged surface: 181.034	Volume: 359.5
Hydrophobic surface: 551.794	Hydrophilic surface: 81.567

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.