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MMsINC code: MMs03042591

Type: Ionized
Formula: C₂₁H₂₇N₂+

SMILES:

[NH3+]CCCCc1c2c([nH]c1-c1ccccc1C)cc(cc2C)C

InChI:

InChI=1/C21H26N2/c1-14-12-16(3)20-18(10-6-7-11-22)21(23-19(20)13-14)17-9-5-4-8-15(17)2/h4-5,8-9,12-13,23H,6-7,10-11,22H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.8551 kcal/mol

Physical Properties
Molecular Weight: 307.461 g/mol	logS: -5.59726	SlogP: 4.32473	Reactive groups: 0

Topological Properties
Globularity: 0.145255	Sterimol/B1: 2.17113	Sterimol/B2: 3.0554	Sterimol/B3: 6.20511
Sterimol/B4: 8.79074	Sterimol/L: 14.5607

Surface and Volume Properties
Accessible surface: 608.209	Positive charged surface: 428.292	Negative charged surface: 175.17	Volume: 341.75
Hydrophobic surface: 507.123	Hydrophilic surface: 101.086

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

MMs03042590
PUBCHEM-ZINC03688234