MMsINC Database Search


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MMsINC code: MMs02297684

Type: Ionized
Formula: C₂₁H₂₇N₂O+

SMILES:

O(C(c1ccccc1)c1ccccc1)CCN1CC2[NH2+]C(CC2)C1

InChI:

InChI=1/C21H26N2O/c1-3-7-17(8-4-1)21(18-9-5-2-6-10-18)24-14-13-23-15-19-11-12-20(16-23)22-19/h1-10,19-22H,11-16H2/p+1/t19-,20+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.002 kcal/mol

Physical Properties
Molecular Weight: 323.46 g/mol	logS: -3.61064	SlogP: 2.2981	Reactive groups: 0

Topological Properties
Globularity: 0.14757	Sterimol/B1: 2.54684	Sterimol/B2: 3.91356	Sterimol/B3: 4.15266
Sterimol/B4: 8.62617	Sterimol/L: 14.7019

Surface and Volume Properties
Accessible surface: 595.734	Positive charged surface: 433.726	Negative charged surface: 162.008	Volume: 345.625
Hydrophobic surface: 555.009	Hydrophilic surface: 40.725

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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:

MMs02297683
NCID-ZINC01660242