MMsINC Database Search


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MMsINC code: MMs03650773

Type: Ionized
Formula: C₂₄H₂₄N₃+

SMILES:

[NH+]1(CCNCC1)C(c1c2c(ncc1)cccc2)c1cc2c(cc1)cccc2

InChI:

InChI=1/C24H23N3/c1-2-6-19-17-20(10-9-18(19)5-1)24(27-15-13-25-14-16-27)22-11-12-26-23-8-4-3-7-21(22)23/h1-12,17,24-25H,13-16H2/p+1/t24-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.621 kcal/mol

Physical Properties
Molecular Weight: 354.477 g/mol	logS: -5.38204	SlogP: 3.061	Reactive groups: 0

Topological Properties
Globularity: 0.251644	Sterimol/B1: 4.47357	Sterimol/B2: 4.85181	Sterimol/B3: 6.57003
Sterimol/B4: 6.9529	Sterimol/L: 14.3019

Surface and Volume Properties
Accessible surface: 608.07	Positive charged surface: 413.226	Negative charged surface: 184.155	Volume: 369.75
Hydrophobic surface: 546.455	Hydrophilic surface: 61.615

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

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Parent related molecule:

MMs03650772
PUBCHEM-ZINC06270188