MMsINC Database Search


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MMsINC code: MMs01983942

Type: Neutral
Formula: C₂₂H₃₀N₂+2

SMILES:

[N+]12(CC[N+](CC1)(CC2)Cc1ccc(cc1)C)Cc1ccc(cc1)C

InChI:

InChI=1/C22H30N2/c1-19-3-7-21(8-4-19)17-23-11-14-24(15-12-23,16-13-23)18-22-9-5-20(2)6-10-22/h3-10H,11-18H2,1-2H3/q+2/t23-,24+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=203.493 kcal/mol

Physical Properties
Molecular Weight: 322.496 g/mol	logS: -3.90688	SlogP: 4.19724	Reactive groups: 0

Topological Properties
Globularity: 0.162213	Sterimol/B1: 2.00128	Sterimol/B2: 3.61809	Sterimol/B3: 3.61827
Sterimol/B4: 8.8308	Sterimol/L: 14.4519

Surface and Volume Properties
Accessible surface: 583.223	Positive charged surface: 425.555	Negative charged surface: 157.668	Volume: 348.375
Hydrophobic surface: 543.711	Hydrophilic surface: 39.512

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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Ions/Tautomers related molecules: no related molecules available.