MMsINC Database Search


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MMsINC code: MMs01126971

Type: Neutral
Formula: C₂₃H₂₈N₄O

SMILES:

O=C(Nc1c(cccc1C)C)Nc1n(nc(c1)C(C)(C)C)-c1ccc(cc1)C

InChI:

InChI=1/C23H28N4O/c1-15-10-12-18(13-11-15)27-20(14-19(26-27)23(4,5)6)24-22(28)25-21-16(2)8-7-9-17(21)3/h7-14H,1-6H3,(H2,24,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.804 kcal/mol

Physical Properties
Molecular Weight: 376.504 g/mol	logS: -5.43078	SlogP: 5.73906	Reactive groups: 0

Topological Properties
Globularity: 0.104052	Sterimol/B1: 2.24476	Sterimol/B2: 4.05673	Sterimol/B3: 4.63915
Sterimol/B4: 11.9871	Sterimol/L: 15.9346

Surface and Volume Properties
Accessible surface: 687.642	Positive charged surface: 417.551	Negative charged surface: 270.091	Volume: 391
Hydrophobic surface: 599.244	Hydrophilic surface: 88.398

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.