MMsINC Database Search


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MMsINC code: MMs01183822

Type: Neutral
Formula: C₂₅H₂₇N₅O

SMILES:

O=C(N(Cc1ccccc1-c1ccccc1)Cc1nccn1C)c1n(nc(c1)C)CC

InChI:

InChI=1/C25H27N5O/c1-4-30-23(16-19(2)27-30)25(31)29(18-24-26-14-15-28(24)3)17-21-12-8-9-13-22(21)20-10-6-5-7-11-20/h5-16H,4,17-18H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=232.178 kcal/mol

Physical Properties
Molecular Weight: 413.525 g/mol	logS: -4.84082	SlogP: 5.61292	Reactive groups: 0

Topological Properties
Globularity: 0.517019	Sterimol/B1: 2.2022	Sterimol/B2: 5.04647	Sterimol/B3: 7.08624
Sterimol/B4: 10.4642	Sterimol/L: 13.9645

Surface and Volume Properties
Accessible surface: 661.202	Positive charged surface: 431.488	Negative charged surface: 228.293	Volume: 412.25
Hydrophobic surface: 582.813	Hydrophilic surface: 78.389

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.