MMsINC Database Search


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MMsINC code: MMs00885465

Type: Neutral
Formula: C₂₇H₂₄N₄O

SMILES:

O(C)c1ccc(-n2cc(c3c2ncnc3Nc2cc(C)c(cc2)C)-c2ccccc2)cc1

InChI:

InChI=1/C27H24N4O/c1-18-9-10-21(15-19(18)2)30-26-25-24(20-7-5-4-6-8-20)16-31(27(25)29-17-28-26)22-11-13-23(32-3)14-12-22/h4-17H,1-3H3,(H,28,29,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=140.091 kcal/mol

Physical Properties
Molecular Weight: 420.516 g/mol	logS: -8.88875	SlogP: 6.45654	Reactive groups: 0

Topological Properties
Globularity: 0.0405028	Sterimol/B1: 2.30078	Sterimol/B2: 3.09491	Sterimol/B3: 4.07114
Sterimol/B4: 10.0218	Sterimol/L: 20.2322

Surface and Volume Properties
Accessible surface: 726.074	Positive charged surface: 464.531	Negative charged surface: 256.841	Volume: 419.5
Hydrophobic surface: 659.351	Hydrophilic surface: 66.723

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: 0

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Ions/Tautomers related molecules: no related molecules available.