MMsINC Database Search


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MMsINC code: MMs02225746

Type: Ionized
Formula: C₂₀H₂₃N₂O+

SMILES:

O=C(N1CCc2c(cccc2)C1C1[NH2+]CCc2c1cccc2)C

InChI:

InChI=1/C20H22N2O/c1-14(23)22-13-11-16-7-3-5-9-18(16)20(22)19-17-8-4-2-6-15(17)10-12-21-19/h2-9,19-21H,10-13H2,1H3/p+1/t19-,20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.5536 kcal/mol

Physical Properties
Molecular Weight: 307.417 g/mol	logS: -3.31057	SlogP: 2.18404	Reactive groups: 0

Topological Properties
Globularity: 0.253441	Sterimol/B1: 2.16982	Sterimol/B2: 3.56241	Sterimol/B3: 4.33549
Sterimol/B4: 8.6407	Sterimol/L: 14.4247

Surface and Volume Properties
Accessible surface: 528.419	Positive charged surface: 353.856	Negative charged surface: 174.563	Volume: 318
Hydrophobic surface: 485.032	Hydrophilic surface: 43.387

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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

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Parent related molecule:

MMs02225745
NCID-ZINC01564054