MMsINC Database Search


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MMsINC code: MMs03364415

Type: Ionized
Formula: C₂₅H₃₇N₂O+

SMILES:

O=C(NCC(C(C)C)(CC[NH+](C)C)c1c2c(ccc1)cccc2)CC=C(C)C

InChI:

InChI=1/C25H36N2O/c1-19(2)14-15-24(28)26-18-25(20(3)4,16-17-27(5)6)23-13-9-11-21-10-7-8-12-22(21)23/h7-14,20H,15-18H2,1-6H3,(H,26,28)/p+1/t25-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.6235 kcal/mol

Physical Properties
Molecular Weight: 381.584 g/mol	logS: -6.0048	SlogP: 3.7407	Reactive groups: 0

Topological Properties
Globularity: 0.168314	Sterimol/B1: 2.20606	Sterimol/B2: 3.77703	Sterimol/B3: 8.08792
Sterimol/B4: 8.44291	Sterimol/L: 18.0823

Surface and Volume Properties
Accessible surface: 684.843	Positive charged surface: 492.157	Negative charged surface: 187.567	Volume: 431.5
Hydrophobic surface: 579.871	Hydrophilic surface: 104.972

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs03364414
PUBCHEM-ZINC05733610