MMsINC Database Search


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MMsINC code: MMs01137238

Type: Neutral
Formula: C₂₅H₃₁N₃O

SMILES:

O=C(N(Cc1ccccc1)Cc1n(ccc1)Cc1ccccc1C)NCCCC

InChI:

InChI=1/C25H31N3O/c1-3-4-16-26-25(29)28(18-22-12-6-5-7-13-22)20-24-15-10-17-27(24)19-23-14-9-8-11-21(23)2/h5-15,17H,3-4,16,18-20H2,1-2H3,(H,26,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.6968 kcal/mol

Physical Properties
Molecular Weight: 389.543 g/mol	logS: -4.81031	SlogP: 6.15592	Reactive groups: 0

Topological Properties
Globularity: 0.113628	Sterimol/B1: 3.02632	Sterimol/B2: 4.5611	Sterimol/B3: 4.84866
Sterimol/B4: 9.3812	Sterimol/L: 18.0325

Surface and Volume Properties
Accessible surface: 709.177	Positive charged surface: 442.591	Negative charged surface: 266.585	Volume: 415.625
Hydrophobic surface: 627.911	Hydrophilic surface: 81.266

Pharmacophoric Properties
Hydrogen bond donors: 1	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.