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MMsINC code: MMs01262456

Type: Ionized
Formula: C₂₁H₃₁N₂O₂+

SMILES:

O(CC(O)C[NH2+]C(C)c1ccncc1)c1ccc(cc1C)C(C)(C)C

InChI:

InChI=1/C21H30N2O2/c1-15-12-18(21(3,4)5)6-7-20(15)25-14-19(24)13-23-16(2)17-8-10-22-11-9-17/h6-12,16,19,23-24H,13-14H2,1-5H3/p+1/t16-,19+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.252 kcal/mol

Physical Properties
Molecular Weight: 343.491 g/mol	logS: -3.99229	SlogP: 2.84732	Reactive groups: 0

Topological Properties
Globularity: 0.0368486	Sterimol/B1: 2.21247	Sterimol/B2: 3.38881	Sterimol/B3: 3.93625
Sterimol/B4: 6.66375	Sterimol/L: 20.4512

Surface and Volume Properties
Accessible surface: 674.532	Positive charged surface: 500.732	Negative charged surface: 173.8	Volume: 372
Hydrophobic surface: 551.325	Hydrophilic surface: 123.207

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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:

MMs01262455
ENAMINE-ZINC02631318