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MMsINC code: MMs03477607

Type: Ionized
Formula: C₂₁H₃₁N₃O₂+2

SMILES:

O(CC[NH+](C)C)c1cc2c(cc1OC)CC[NH2+]C2c1ncc(cc1)CC

InChI:

InChI=1/C21H29N3O2/c1-5-15-6-7-18(23-14-15)21-17-13-20(26-11-10-24(2)3)19(25-4)12-16(17)8-9-22-21/h6-7,12-14,21-22H,5,8-11H2,1-4H3/p+2/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.1496 kcal/mol

Physical Properties
Molecular Weight: 357.498 g/mol	logS: -2.59749	SlogP: 0.48024	Reactive groups: 0

Topological Properties
Globularity: 0.101233	Sterimol/B1: 2.27237	Sterimol/B2: 2.37252	Sterimol/B3: 5.37935
Sterimol/B4: 9.93168	Sterimol/L: 16.0091

Surface and Volume Properties
Accessible surface: 656.288	Positive charged surface: 558.641	Negative charged surface: 97.6474	Volume: 377.75
Hydrophobic surface: 541.205	Hydrophilic surface: 115.083

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

MMs03477606
PUBCHEM-ZINC05985221