MMsINC Database Search


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MMsINC code: MMs01151360

Type: Neutral
Formula: C₂₅H₃₄N₄O₂

SMILES:

O(CCCC)c1ccc(cc1)C(=O)N1Cc2c(nc(nc2N2CCC(CC2)C)C)CC1

InChI:

InChI=1/C25H34N4O2/c1-4-5-16-31-21-8-6-20(7-9-21)25(30)29-15-12-23-22(17-29)24(27-19(3)26-23)28-13-10-18(2)11-14-28/h6-9,18H,4-5,10-17H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.115 kcal/mol

Physical Properties
Molecular Weight: 422.573 g/mol	logS: -5.02748	SlogP: 4.66509	Reactive groups: 0

Topological Properties
Globularity: 0.110353	Sterimol/B1: 3.82224	Sterimol/B2: 4.93795	Sterimol/B3: 6.55923
Sterimol/B4: 6.9175	Sterimol/L: 19.1419

Surface and Volume Properties
Accessible surface: 747.246	Positive charged surface: 554.591	Negative charged surface: 192.655	Volume: 431.75
Hydrophobic surface: 629.239	Hydrophilic surface: 118.007

Pharmacophoric Properties
Hydrogen bond donors: 0	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.