MMsINC Database Search


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MMsINC code: MMs02729731

Type: Neutral
Formula: C₂₄H₂₇N₅O

SMILES:

O=C(Nc1ccccc1)N1CCN(CC1)c1nc(nc(C)c1Cc1ccccc1)C

InChI:

InChI=1/C24H27N5O/c1-18-22(17-20-9-5-3-6-10-20)23(26-19(2)25-18)28-13-15-29(16-14-28)24(30)27-21-11-7-4-8-12-21/h3-12H,13-17H2,1-2H3,(H,27,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.669 kcal/mol

Physical Properties
Molecular Weight: 401.514 g/mol	logS: -4.51552	SlogP: 4.03831	Reactive groups: 0

Topological Properties
Globularity: 0.0809808	Sterimol/B1: 3.81728	Sterimol/B2: 4.51913	Sterimol/B3: 5.32658
Sterimol/B4: 7.35549	Sterimol/L: 18.3088

Surface and Volume Properties
Accessible surface: 681.221	Positive charged surface: 451.078	Negative charged surface: 230.144	Volume: 400.75
Hydrophobic surface: 613.43	Hydrophilic surface: 67.791

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.