MMsINC Database Search


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MMsINC code: MMs01145831

Type: Neutral
Formula: C₂₁H₂₇N₅O₃

SMILES:

O(C)c1cc(OC)ccc1NC(=O)N1Cc2c(nc(nc2N2CCCC2)C)CC1

InChI:

InChI=1/C21H27N5O3/c1-14-22-17-8-11-26(13-16(17)20(23-14)25-9-4-5-10-25)21(27)24-18-7-6-15(28-2)12-19(18)29-3/h6-7,12H,4-5,8-11,13H2,1-3H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.852 kcal/mol

Physical Properties
Molecular Weight: 397.479 g/mol	logS: -3.21385	SlogP: 3.25899	Reactive groups: 0

Topological Properties
Globularity: 0.0569666	Sterimol/B1: 2.56985	Sterimol/B2: 3.66545	Sterimol/B3: 5.3202
Sterimol/B4: 7.83896	Sterimol/L: 18.5929

Surface and Volume Properties
Accessible surface: 696.27	Positive charged surface: 560.373	Negative charged surface: 135.897	Volume: 380.625
Hydrophobic surface: 613.433	Hydrophilic surface: 82.837

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.