MMsINC Database Search


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MMsINC code: MMs02329028

Type: Ionized
Formula: C₂₁H₃₁N₃+2

SMILES:

[NH+]1(CC(N)(C[NH+](C1)Cc1ccccc1)CCC)Cc1ccccc1

InChI:

InChI=1/C21H29N3/c1-2-13-21(22)16-23(14-19-9-5-3-6-10-19)18-24(17-21)15-20-11-7-4-8-12-20/h3-12H,2,13-18,22H2,1H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.0095 kcal/mol

Physical Properties
Molecular Weight: 325.5 g/mol	logS: -3.46324	SlogP: 1.1581	Reactive groups: 0

Topological Properties
Globularity: 0.252286	Sterimol/B1: 2.64614	Sterimol/B2: 4.90642	Sterimol/B3: 5.7391
Sterimol/B4: 6.75199	Sterimol/L: 14.5916

Surface and Volume Properties
Accessible surface: 612.572	Positive charged surface: 435.31	Negative charged surface: 177.263	Volume: 362
Hydrophobic surface: 526.527	Hydrophilic surface: 86.045

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

search links for this molecule:

Parent related molecule:

MMs02329026
NCID-ZINC01698728