MMsINC Database Search


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MMsINC code: MMs03865770

Type: Ionized
Formula: C₁₈H₂₅N₃+2

SMILES:

[NH2+]1CC[NH+](CC1)C(c1ccccc1C)c1ncccc1C

InChI:

InChI=1/C18H23N3/c1-14-6-3-4-8-16(14)18(21-12-10-19-11-13-21)17-15(2)7-5-9-20-17/h3-9,18-19H,10-13H2,1-2H3/p+2/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.858 kcal/mol

Physical Properties
Molecular Weight: 283.419 g/mol	logS: -2.4204	SlogP: 0.34524	Reactive groups: 0

Topological Properties
Globularity: 0.326013	Sterimol/B1: 2.15511	Sterimol/B2: 4.85842	Sterimol/B3: 6.87894
Sterimol/B4: 7.14104	Sterimol/L: 11.9656

Surface and Volume Properties
Accessible surface: 527.46	Positive charged surface: 397.633	Negative charged surface: 129.827	Volume: 310.125
Hydrophobic surface: 457.409	Hydrophilic surface: 70.051

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

MMs03865769
PUBCHEM-ZINC06815258