MMsINC Database Search


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MMsINC code: MMs03964707

Type: Ionized
Formula: C₂₁H₂₆N₃O₂+

SMILES:

O(c1cc(ccc1)C)c1cc2cc(n(c2cc1)C)C(=O)NCC[NH+](C)C

InChI:

InChI=1/C21H25N3O2/c1-15-6-5-7-17(12-15)26-18-8-9-19-16(13-18)14-20(24(19)4)21(25)22-10-11-23(2)3/h5-9,12-14H,10-11H2,1-4H3,(H,22,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.6364 kcal/mol

Physical Properties
Molecular Weight: 352.458 g/mol	logS: -3.99797	SlogP: 2.51252	Reactive groups: 0

Topological Properties
Globularity: 0.0430715	Sterimol/B1: 2.42877	Sterimol/B2: 2.51482	Sterimol/B3: 5.43345
Sterimol/B4: 8.83104	Sterimol/L: 19.8478

Surface and Volume Properties
Accessible surface: 680.376	Positive charged surface: 494.539	Negative charged surface: 179.595	Volume: 366.875
Hydrophobic surface: 578.818	Hydrophilic surface: 101.558

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

MMs03964706
VITASM-ZINC04749240