MMsINC Database Search


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MMsINC code: MMs02071018

Type: Ionized
Formula: C₂₁H₃₃N₆O₂+

SMILES:

O=C1N(CC[NH+]2CCCCC2)C(=O)N(c2nc3n(c12)C(C)=C(N3CCCC)C)C

InChI:

InChI=1/C21H32N6O2/c1-5-6-12-25-15(2)16(3)27-17-18(22-20(25)27)23(4)21(29)26(19(17)28)14-13-24-10-8-7-9-11-24/h5-14H2,1-4H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=12.4042 kcal/mol

Physical Properties
Molecular Weight: 401.535 g/mol	logS: -3.68981	SlogP: 1.7924	Reactive groups: 0

Topological Properties
Globularity: 0.034147	Sterimol/B1: 2.16615	Sterimol/B2: 4.46803	Sterimol/B3: 4.64642
Sterimol/B4: 7.08436	Sterimol/L: 21.0935

Surface and Volume Properties
Accessible surface: 710.028	Positive charged surface: 562.148	Negative charged surface: 147.881	Volume: 407.875
Hydrophobic surface: 580.097	Hydrophilic surface: 129.931

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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

search links for this molecule:

Parent related molecule:

MMs02071017
IFLAB-ZINC05144730