MMsINC Database Search


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MMsINC code: MMs01169652

Type: Neutral
Formula: C₂₅H₂₉N₃O

SMILES:

O=C(Nc1c(cccc1C)C)N(Cc1n(ccc1)Cc1ccccc1C)CC=C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.5491 kcal/mol

Physical Properties
Molecular Weight: 387.527 g/mol	logS: -4.63924	SlogP: 6.21456	Reactive groups: 0

Topological Properties
Globularity: 0.154297	Sterimol/B1: 2.86478	Sterimol/B2: 4.50207	Sterimol/B3: 4.60606
Sterimol/B4: 7.74167	Sterimol/L: 17.2258

Surface and Volume Properties
Accessible surface: 676.449	Positive charged surface: 392.896	Negative charged surface: 283.554	Volume: 409.125
Hydrophobic surface: 592.943	Hydrophilic surface: 83.506

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.