MMsINC Database Search


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MMsINC code: MMs01684859

Type: Neutral
Formula: C₂₃H₂₇N₃O₂

SMILES:

O=C1N(N=C(c2c1cccc2)C(=O)NC(C(C)C)c1ccc(cc1)C(C)C)C

InChI:

InChI=1/C23H27N3O2/c1-14(2)16-10-12-17(13-11-16)20(15(3)4)24-22(27)21-18-8-6-7-9-19(18)23(28)26(5)25-21/h6-15,20H,1-5H3,(H,24,27)/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.065 kcal/mol

Physical Properties
Molecular Weight: 377.488 g/mol	logS: -6.26104	SlogP: 4.2087	Reactive groups: 0

Topological Properties
Globularity: 0.0837551	Sterimol/B1: 4.16697	Sterimol/B2: 4.21268	Sterimol/B3: 4.7965
Sterimol/B4: 6.69397	Sterimol/L: 18.3269

Surface and Volume Properties
Accessible surface: 672.953	Positive charged surface: 443.19	Negative charged surface: 229.764	Volume: 384.375
Hydrophobic surface: 523.75	Hydrophilic surface: 149.203

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.