MMsINC Database Search


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MMsINC code: MMs02209583

Type: Neutral
Formula: C₂₃H₂₁N₃O

SMILES:

O=C(NCCCC)c1cc(nc2c1cccc2)-c1nc2c(cc1)cccc2

InChI:

InChI=1/C23H21N3O/c1-2-3-14-24-23(27)18-15-22(26-20-11-7-5-9-17(18)20)21-13-12-16-8-4-6-10-19(16)25-21/h4-13,15H,2-3,14H2,1H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.8035 kcal/mol

Physical Properties
Molecular Weight: 355.441 g/mol	logS: -6.11627	SlogP: 4.9799	Reactive groups: 0

Topological Properties
Globularity: 0.00943652	Sterimol/B1: 2.42993	Sterimol/B2: 2.61544	Sterimol/B3: 3.19531
Sterimol/B4: 12.0194	Sterimol/L: 16.324

Surface and Volume Properties
Accessible surface: 655.274	Positive charged surface: 402.434	Negative charged surface: 242.018	Volume: 358.625
Hydrophobic surface: 556.57	Hydrophilic surface: 98.704

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.