MMsINC Database Search


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MMsINC code: MMs01812028

Type: Neutral
Formula: C₂₄H₂₇N₅

SMILES:

n12nc3nc(cc(c3c1N=C(C=C2N1CCC(CC1)Cc1ccccc1)C)C)C

InChI:

InChI=1/C24H27N5/c1-16-13-17(2)25-23-22(16)24-26-18(3)14-21(29(24)27-23)28-11-9-20(10-12-28)15-19-7-5-4-6-8-19/h4-8,13-14,20H,9-12,15H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.602 kcal/mol

Physical Properties
Molecular Weight: 385.515 g/mol	logS: -6.54769	SlogP: 4.90721	Reactive groups: 0

Topological Properties
Globularity: 0.0495104	Sterimol/B1: 3.53035	Sterimol/B2: 4.32059	Sterimol/B3: 4.85458
Sterimol/B4: 7.25512	Sterimol/L: 18.7713

Surface and Volume Properties
Accessible surface: 684.425	Positive charged surface: 458.18	Negative charged surface: 221.158	Volume: 393.625
Hydrophobic surface: 621.779	Hydrophilic surface: 62.646

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: 0	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.