MMsINC Database Search


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MMsINC code: MMs01136793

Type: Neutral
Formula: C₂₃H₂₈N₄O₃

SMILES:

O1CCN(CC1)c1nc(nc2c1CN(CC2)C(=O)C1CC1)Cc1ccc(OC)cc1

InChI:

InChI=1/C23H28N4O3/c1-29-18-6-2-16(3-7-18)14-21-24-20-8-9-27(23(28)17-4-5-17)15-19(20)22(25-21)26-10-12-30-13-11-26/h2-3,6-7,17H,4-5,8-15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.767 kcal/mol

Physical Properties
Molecular Weight: 408.502 g/mol	logS: -3.18881	SlogP: 2.47364	Reactive groups: 0

Topological Properties
Globularity: 0.180821	Sterimol/B1: 2.90781	Sterimol/B2: 3.42225	Sterimol/B3: 6.23634
Sterimol/B4: 10.4051	Sterimol/L: 16.2569

Surface and Volume Properties
Accessible surface: 702.895	Positive charged surface: 544.372	Negative charged surface: 158.522	Volume: 400.625
Hydrophobic surface: 588.385	Hydrophilic surface: 114.51

Pharmacophoric Properties
Hydrogen bond donors: 0	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.