MMsINC Database Search


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MMsINC code: MMs02285759

Type: Ionized
Formula: C₂₀H₂₁N₂O+

SMILES:

O(C)c1cc2CC3[NH+](CCc4c3[nH]c3c4cccc3)Cc2cc1

InChI:

InChI=1/C20H20N2O/c1-23-15-7-6-13-12-22-9-8-17-16-4-2-3-5-18(16)21-20(17)19(22)11-14(13)10-15/h2-7,10,19,21H,8-9,11-12H2,1H3/p+1/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.2797 kcal/mol

Physical Properties
Molecular Weight: 305.401 g/mol	logS: -3.86078	SlogP: 2.77674	Reactive groups: 0

Topological Properties
Globularity: 0.0261526	Sterimol/B1: 2.61466	Sterimol/B2: 3.23478	Sterimol/B3: 3.52335
Sterimol/B4: 6.58874	Sterimol/L: 17.5738

Surface and Volume Properties
Accessible surface: 552.13	Positive charged surface: 394.586	Negative charged surface: 152.079	Volume: 310.125
Hydrophobic surface: 503.386	Hydrophilic surface: 48.744

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:

MMs02285758
NCID-ZINC01644724