MMsINC Database Search


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MMsINC code: MMs02892163

Type: Neutral
Formula: C₂₄H₂₁N₅O₂

SMILES:

O(Cc1ccccc1)c1ccc(cc1)-c1nn(cc1\C=N\NC(=O)N)-c1ccccc1

InChI:

InChI=1/C24H21N5O2/c25-24(30)27-26-15-20-16-29(21-9-5-2-6-10-21)28-23(20)19-11-13-22(14-12-19)31-17-18-7-3-1-4-8-18/h1-16H,17H2,(H3,25,27,30)/b26-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.2593 kcal/mol

Physical Properties
Molecular Weight: 411.465 g/mol	logS: -6.08483	SlogP: 4.3869	Reactive groups: 0

Topological Properties
Globularity: 0.0197802	Sterimol/B1: 3.08208	Sterimol/B2: 3.42165	Sterimol/B3: 5.9206
Sterimol/B4: 8.90828	Sterimol/L: 21.2125

Surface and Volume Properties
Accessible surface: 744.294	Positive charged surface: 405.399	Negative charged surface: 338.895	Volume: 399.125
Hydrophobic surface: 544.401	Hydrophilic surface: 199.893

Pharmacophoric Properties
Hydrogen bond donors: 2	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.