MMsINC Database Search


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MMsINC code: MMs02345608

Type: Ionized
Formula: C₂₁H₂₄N₃O+

SMILES:

O(C)c1cc2c3c(n(c2cc1)CCC[NH3+])c(c1c(cncc1)c3C)C

InChI:

InChI=1/C21H23N3O/c1-13-18-12-23-9-7-16(18)14(2)21-20(13)17-11-15(25-3)5-6-19(17)24(21)10-4-8-22/h5-7,9,11-12H,4,8,10,22H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.593 kcal/mol

Physical Properties
Molecular Weight: 334.443 g/mol	logS: -4.58872	SlogP: 3.86654	Reactive groups: 0

Topological Properties
Globularity: 0.105158	Sterimol/B1: 2.28472	Sterimol/B2: 5.29269	Sterimol/B3: 6.45758
Sterimol/B4: 6.69911	Sterimol/L: 15.6199

Surface and Volume Properties
Accessible surface: 601.492	Positive charged surface: 444.736	Negative charged surface: 133.919	Volume: 346
Hydrophobic surface: 491.522	Hydrophilic surface: 109.97

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

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:

MMs02345607
NCID-ZINC01720645