MMsINC Database Search


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MMsINC code: MMs01148626

Type: Neutral
Formula: C₂₄H₂₇N₃O

SMILES:

O=C(Nc1ccccc1C)N(Cc1n(ccc1)Cc1cc(ccc1)C)CC=C

InChI:

InChI=1/C24H27N3O/c1-4-14-27(24(28)25-23-13-6-5-10-20(23)3)18-22-12-8-15-26(22)17-21-11-7-9-19(2)16-21/h4-13,15-16H,1,14,17-18H2,2-3H3,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.7302 kcal/mol

Physical Properties
Molecular Weight: 373.5 g/mol	logS: -4.47877	SlogP: 5.90614	Reactive groups: 0

Topological Properties
Globularity: 0.0916234	Sterimol/B1: 3.90749	Sterimol/B2: 4.5643	Sterimol/B3: 5.26184
Sterimol/B4: 6.75146	Sterimol/L: 18.6471

Surface and Volume Properties
Accessible surface: 673.35	Positive charged surface: 393.611	Negative charged surface: 279.739	Volume: 393.75
Hydrophobic surface: 580.577	Hydrophilic surface: 92.773

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.