MMsINC Database Search


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MMsINC code: MMs03023859

Type: Ionized
Formula: C₂₀H₂₅N₂O+

SMILES:

O=C(N(C1CC[NH+](C1)Cc1ccccc1)c1ccccc1)CC

InChI:

InChI=1/C20H24N2O/c1-2-20(23)22(18-11-7-4-8-12-18)19-13-14-21(16-19)15-17-9-5-3-6-10-17/h3-12,19H,2,13-16H2,1H3/p+1/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.6519 kcal/mol

Physical Properties
Molecular Weight: 309.433 g/mol	logS: -3.68212	SlogP: 2.5534	Reactive groups: 0

Topological Properties
Globularity: 0.0919054	Sterimol/B1: 2.37947	Sterimol/B2: 3.06717	Sterimol/B3: 4.2185
Sterimol/B4: 7.73792	Sterimol/L: 16.6421

Surface and Volume Properties
Accessible surface: 579.078	Positive charged surface: 397.679	Negative charged surface: 181.398	Volume: 331.125
Hydrophobic surface: 535.275	Hydrophilic surface: 43.803

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Parent related molecule:

MMs03023858
PUBCHEM-ZINC03619653