MMsINC Database Search


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MMsINC code: MMs01144632

Type: Neutral
Formula: C₂₅H₂₈N₄O

SMILES:

O=C(N1Cc2c(nc(nc2N(C)C)-c2ccccc2)CC1)C(CC)c1ccccc1

InChI:

InChI=1/C25H28N4O/c1-4-20(18-11-7-5-8-12-18)25(30)29-16-15-22-21(17-29)24(28(2)3)27-23(26-22)19-13-9-6-10-14-19/h5-14,20H,4,15-17H2,1-3H3/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.316 kcal/mol

Physical Properties
Molecular Weight: 400.526 g/mol	logS: -6.13536	SlogP: 4.55447	Reactive groups: 0

Topological Properties
Globularity: 0.0944487	Sterimol/B1: 3.64448	Sterimol/B2: 5.5055	Sterimol/B3: 5.67861
Sterimol/B4: 6.44243	Sterimol/L: 17.8624

Surface and Volume Properties
Accessible surface: 697.549	Positive charged surface: 485.089	Negative charged surface: 206.853	Volume: 409.75
Hydrophobic surface: 631.053	Hydrophilic surface: 66.496

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

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.