MMsINC Database Search


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MMsINC code: MMs00865974

Type: Neutral
Formula: C₂₄H₂₆N₄O

SMILES:

O(CC)c1ccc(-n2cc(c3c2ncnc3NCC(C)C)-c2ccccc2)cc1

InChI:

InChI=1/C24H26N4O/c1-4-29-20-12-10-19(11-13-20)28-15-21(18-8-6-5-7-9-18)22-23(25-14-17(2)3)26-16-27-24(22)28/h5-13,15-17H,4,14H2,1-3H3,(H,25,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.5154 kcal/mol

Physical Properties
Molecular Weight: 386.499 g/mol	logS: -7.17501	SlogP: 5.5541	Reactive groups: 0

Topological Properties
Globularity: 0.0337228	Sterimol/B1: 3.3023	Sterimol/B2: 3.61658	Sterimol/B3: 5.07273
Sterimol/B4: 6.60433	Sterimol/L: 20.1849

Surface and Volume Properties
Accessible surface: 682.401	Positive charged surface: 461.482	Negative charged surface: 216.264	Volume: 393.875
Hydrophobic surface: 551.214	Hydrophilic surface: 131.187

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.