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MMsINC code: MMs00881829

Type: Ionized
Formula: C₂₁H₃₁N₄O₃+

SMILES:

O=C1N(CCc2c1n(c1c2cccc1)CC(O)CN1CC[NH+](CC1)CCO)C

InChI:

InChI=1/C21H30N4O3/c1-22-7-6-18-17-4-2-3-5-19(17)25(20(18)21(22)28)15-16(27)14-24-10-8-23(9-11-24)12-13-26/h2-5,16,26-27H,6-15H2,1H3/p+1/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.2417 kcal/mol

Physical Properties
Molecular Weight: 387.504 g/mol	logS: -1.46087	SlogP: -0.91053	Reactive groups: 0

Topological Properties
Globularity: 0.0702341	Sterimol/B1: 2.02494	Sterimol/B2: 3.31987	Sterimol/B3: 4.17331
Sterimol/B4: 10.6747	Sterimol/L: 17.2906

Surface and Volume Properties
Accessible surface: 675.975	Positive charged surface: 555.076	Negative charged surface: 115.064	Volume: 389.375
Hydrophobic surface: 561.327	Hydrophilic surface: 114.648

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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:

MMs00881828
CHEMDIV-ZINC02497779