MMsINC Database Search


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MMsINC code: MMs01141181

Type: Neutral
Formula: C₂₅H₂₉N₃O

SMILES:

O=C(Nc1cc(C)c(cc1)C)N(Cc1n(ccc1)Cc1ccccc1C)CC=C

InChI:

InChI=1/C25H29N3O/c1-5-14-28(25(29)26-23-13-12-19(2)21(4)16-23)18-24-11-8-15-27(24)17-22-10-7-6-9-20(22)3/h5-13,15-16H,1,14,17-18H2,2-4H3,(H,26,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.1045 kcal/mol

Physical Properties
Molecular Weight: 387.527 g/mol	logS: -5.26614	SlogP: 6.21456	Reactive groups: 0

Topological Properties
Globularity: 0.0996019	Sterimol/B1: 2.26471	Sterimol/B2: 4.69325	Sterimol/B3: 4.83238
Sterimol/B4: 8.90243	Sterimol/L: 18.6536

Surface and Volume Properties
Accessible surface: 701.155	Positive charged surface: 411.553	Negative charged surface: 289.602	Volume: 409.75
Hydrophobic surface: 608.631	Hydrophilic surface: 92.524

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.