MMsINC Database Search


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MMsINC code: MMs00230867

Type: Neutral
Formula: C₂₅H₂₁N₃O₂

SMILES:

O=C1N(c2c(cccc2)C1CC1=Nc2c(cccc2)C(=O)N1c1ccccc1)CC

InChI:

InChI=1/C25H21N3O2/c1-2-27-22-15-9-7-12-18(22)20(24(27)29)16-23-26-21-14-8-6-13-19(21)25(30)28(23)17-10-4-3-5-11-17/h3-15,20H,2,16H2,1H3/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.059 kcal/mol

Physical Properties
Molecular Weight: 395.462 g/mol	logS: -6.06732	SlogP: 4.9174	Reactive groups: 0

Topological Properties
Globularity: 0.220348	Sterimol/B1: 2.27871	Sterimol/B2: 4.28224	Sterimol/B3: 7.31433
Sterimol/B4: 8.99557	Sterimol/L: 15.5987

Surface and Volume Properties
Accessible surface: 647.282	Positive charged surface: 382.614	Negative charged surface: 264.668	Volume: 381.125
Hydrophobic surface: 572.497	Hydrophilic surface: 74.785

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0

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Ions/Tautomers related molecules: no related molecules available.