MMsINC Database Search


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MMsINC code: MMs00024725

Type: Ionized
Formula: C₂₄H₂₇N₂+

SMILES:

[NH2+]1CCN(CC1C)C(c1ccccc1)(c1ccccc1)c1ccccc1

InChI:

InChI=1/C24H26N2/c1-20-19-26(18-17-25-20)24(21-11-5-2-6-12-21,22-13-7-3-8-14-22)23-15-9-4-10-16-23/h2-16,20,25H,17-19H2,1H3/p+1/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.396 kcal/mol

Physical Properties
Molecular Weight: 343.494 g/mol	logS: -5.01073	SlogP: 3.5575	Reactive groups: 0

Topological Properties
Globularity: 0.634464	Sterimol/B1: 4.56734	Sterimol/B2: 5.00903	Sterimol/B3: 6.09046
Sterimol/B4: 7.43109	Sterimol/L: 13.1667

Surface and Volume Properties
Accessible surface: 603.426	Positive charged surface: 404.686	Negative charged surface: 198.741	Volume: 373.125
Hydrophobic surface: 544.995	Hydrophilic surface: 58.431

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs00024723
ALFAAESAR-ZINC04290274