MMsINC Database Search


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MMsINC code: MMs01120754

Type: Ionized
Formula: C₂₀H₂₄N₃O+

SMILES:

O=C1N(C)C(=Nc2c1cccc2)C([NH2+]CCc1ccccc1)CC

InChI:

InChI=1/C20H23N3O/c1-3-17(21-14-13-15-9-5-4-6-10-15)19-22-18-12-8-7-11-16(18)20(24)23(19)2/h4-12,17,21H,3,13-14H2,1-2H3/p+1/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.442 kcal/mol

Physical Properties
Molecular Weight: 322.432 g/mol	logS: -4.18636	SlogP: 2.38687	Reactive groups: 0

Topological Properties
Globularity: 0.181952	Sterimol/B1: 2.2398	Sterimol/B2: 3.22847	Sterimol/B3: 5.485
Sterimol/B4: 10.2995	Sterimol/L: 14.3602

Surface and Volume Properties
Accessible surface: 606.055	Positive charged surface: 394.967	Negative charged surface: 211.088	Volume: 336
Hydrophobic surface: 533.521	Hydrophilic surface: 72.534

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs01120753
COMGENEX-ZINC00250539