MMsINC Database Search


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MMsINC code: MMs01169630

Type: Neutral
Formula: C₂₅H₂₉N₃O

SMILES:

O=C(Nc1cccc(C)c1C)N(Cc1n(ccc1)Cc1cc(ccc1)C)CC=C

InChI:

InChI=1/C25H29N3O/c1-5-14-28(25(29)26-24-13-7-10-20(3)21(24)4)18-23-12-8-15-27(23)17-22-11-6-9-19(2)16-22/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)=85.3832 kcal/mol

Physical Properties
Molecular Weight: 387.527 g/mol	logS: -4.95269	SlogP: 6.21456	Reactive groups: 0

Topological Properties
Globularity: 0.0871595	Sterimol/B1: 3.4085	Sterimol/B2: 5.12575	Sterimol/B3: 5.17385
Sterimol/B4: 6.97534	Sterimol/L: 19.4107

Surface and Volume Properties
Accessible surface: 695.382	Positive charged surface: 411.196	Negative charged surface: 284.186	Volume: 409.75
Hydrophobic surface: 602.61	Hydrophilic surface: 92.772

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.