MMsINC Database Search


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MMsINC code: MMs01926636

Type: Neutral
Formula: C₂₄H₂₇N₅O₂

SMILES:

O(C)c1cc2c3ncnc(N4CCN(CC4)c4ccc(cc4C)C)c3[nH]c2cc1OC

InChI:

InChI=1/C24H27N5O2/c1-15-5-6-19(16(2)11-15)28-7-9-29(10-8-28)24-23-22(25-14-26-24)17-12-20(30-3)21(31-4)13-18(17)27-23/h5-6,11-14,27H,7-10H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=206.895 kcal/mol

Physical Properties
Molecular Weight: 417.513 g/mol	logS: -5.23753	SlogP: 4.07174	Reactive groups: 0

Topological Properties
Globularity: 0.0399565	Sterimol/B1: 3.17188	Sterimol/B2: 4.51897	Sterimol/B3: 4.81593
Sterimol/B4: 8.15858	Sterimol/L: 21.1895

Surface and Volume Properties
Accessible surface: 715.025	Positive charged surface: 543.478	Negative charged surface: 166.127	Volume: 407.875
Hydrophobic surface: 599.183	Hydrophilic surface: 115.842

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.