MMsINC Database Search


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MMsINC code: MMs02808337

Type: Ionized
Formula: C₂₅H₂₇N₂O+

SMILES:

O=C(N1CC[NH+](CC1)C(c1ccccc1)c1ccccc1)Cc1ccccc1

InChI:

InChI=1/C25H26N2O/c28-24(20-21-10-4-1-5-11-21)26-16-18-27(19-17-26)25(22-12-6-2-7-13-22)23-14-8-3-9-15-23/h1-15,25H,16-20H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.176 kcal/mol

Physical Properties
Molecular Weight: 371.504 g/mol	logS: -5.04463	SlogP: 2.84127	Reactive groups: 0

Topological Properties
Globularity: 0.0967192	Sterimol/B1: 3.46519	Sterimol/B2: 4.4886	Sterimol/B3: 5.42232
Sterimol/B4: 6.50466	Sterimol/L: 17.7785

Surface and Volume Properties
Accessible surface: 682.226	Positive charged surface: 434.052	Negative charged surface: 248.173	Volume: 398
Hydrophobic surface: 642.164	Hydrophilic surface: 40.062

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

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

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Parent related molecule:

MMs02808336
PUBCHEM-ZINC01459310