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MMsINC code: MMs03063492

Type: Ionized
Formula: C₂₀H₂₃N₂O+

SMILES:

O(C)c1cc2c3c([nH]c2cc1)C([NH2+]CC3)c1ccc(cc1C)C

InChI:

InChI=1/C20H22N2O/c1-12-4-6-15(13(2)10-12)19-20-16(8-9-21-19)17-11-14(23-3)5-7-18(17)22-20/h4-7,10-11,19,21-22H,8-9H2,1-3H3/p+1/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.2397 kcal/mol

Physical Properties
Molecular Weight: 307.417 g/mol	logS: -4.4938	SlogP: 3.09771	Reactive groups: 0

Topological Properties
Globularity: 0.10023	Sterimol/B1: 2.43478	Sterimol/B2: 2.80948	Sterimol/B3: 5.34656
Sterimol/B4: 8.32054	Sterimol/L: 17.145

Surface and Volume Properties
Accessible surface: 583.182	Positive charged surface: 419.85	Negative charged surface: 158.324	Volume: 322.625
Hydrophobic surface: 523.536	Hydrophilic surface: 59.646

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

MMs03063491
PUBCHEM-ZINC03735357