MMsINC Database Search


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MMsINC code: MMs03884647

Type: Ionized
Formula: C₂₁H₃₁N₃+2

SMILES:

[NH+](CC[NH2+]Cc1cc2c3c(n(c2cc1)CC)cccc3)(CC)CC

InChI:

InChI=1/C21H29N3/c1-4-23(5-2)14-13-22-16-17-11-12-21-19(15-17)18-9-7-8-10-20(18)24(21)6-3/h7-12,15,22H,4-6,13-14,16H2,1-3H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.6776 kcal/mol

Physical Properties
Molecular Weight: 325.5 g/mol	logS: -3.98671	SlogP: 2.3353	Reactive groups: 0

Topological Properties
Globularity: 0.0548151	Sterimol/B1: 2.0121	Sterimol/B2: 2.63979	Sterimol/B3: 5.69735
Sterimol/B4: 7.8776	Sterimol/L: 18.0822

Surface and Volume Properties
Accessible surface: 657.72	Positive charged surface: 470.777	Negative charged surface: 175.802	Volume: 366.375
Hydrophobic surface: 545.989	Hydrophilic surface: 111.731

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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

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Parent related molecule:

MMs03884646
PUBCHEM-ZINC06871181