MMsINC Database Search


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MMsINC code: MMs01151393

Type: Neutral
Formula: C₂₅H₃₁N₃O

SMILES:

O=C(Nc1cc(ccc1)CC)N(Cc1n(ccc1)Cc1cc(ccc1)C)C(C)C

InChI:

InChI=1/C25H31N3O/c1-5-21-10-7-12-23(16-21)26-25(29)28(19(2)3)18-24-13-8-14-27(24)17-22-11-6-9-20(4)15-22/h6-16,19H,5,17-18H2,1-4H3,(H,26,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.0173 kcal/mol

Physical Properties
Molecular Weight: 389.543 g/mol	logS: -5.46563	SlogP: 6.38249	Reactive groups: 0

Topological Properties
Globularity: 0.200735	Sterimol/B1: 3.01045	Sterimol/B2: 4.19138	Sterimol/B3: 6.33641
Sterimol/B4: 8.4526	Sterimol/L: 15.6023

Surface and Volume Properties
Accessible surface: 691.048	Positive charged surface: 423.143	Negative charged surface: 267.905	Volume: 413.75
Hydrophobic surface: 581.434	Hydrophilic surface: 109.614

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.