MMsINC Database Search


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MMsINC code: MMs01191151

Type: Neutral
Formula: C₂₅H₂₅N₃O

SMILES:

O=C(NCc1ccccc1)c1n(c2c(c1)cc(N)cc2)Cc1cc(ccc1C)C

InChI:

InChI=1/C25H25N3O/c1-17-8-9-18(2)21(12-17)16-28-23-11-10-22(26)13-20(23)14-24(28)25(29)27-15-19-6-4-3-5-7-19/h3-14H,15-16,26H2,1-2H3,(H,27,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.988 kcal/mol

Physical Properties
Molecular Weight: 383.495 g/mol	logS: -6.07236	SlogP: 5.35144	Reactive groups: 0

Topological Properties
Globularity: 0.172695	Sterimol/B1: 2.23946	Sterimol/B2: 4.2399	Sterimol/B3: 7.16237
Sterimol/B4: 7.35387	Sterimol/L: 16.6844

Surface and Volume Properties
Accessible surface: 626.137	Positive charged surface: 362.42	Negative charged surface: 258.708	Volume: 387.875
Hydrophobic surface: 510.109	Hydrophilic surface: 116.028

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.