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MMsINC code: MMs01725215

Type: Neutral
Formula: C₂₁H₃₂N₆O₃

SMILES:

O=C1N(N=NN1CC)CCN1CCC(N(C(=O)CC)c2ccccc2)(CC1)COC

InChI:

InChI=1/C21H32N6O3/c1-4-19(28)27(18-9-7-6-8-10-18)21(17-30-3)11-13-24(14-12-21)15-16-26-20(29)25(5-2)22-23-26/h6-10H,4-5,11-17H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=258.236 kcal/mol

Physical Properties
Molecular Weight: 416.526 g/mol	logS: -2.82414	SlogP: 2.9503	Reactive groups: 0

Topological Properties
Globularity: 0.118626	Sterimol/B1: 2.48986	Sterimol/B2: 2.56894	Sterimol/B3: 7.18581
Sterimol/B4: 8.31538	Sterimol/L: 18.5317

Surface and Volume Properties
Accessible surface: 693.826	Positive charged surface: 484.774	Negative charged surface: 209.052	Volume: 402.25
Hydrophobic surface: 597.811	Hydrophilic surface: 96.015

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
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: 0

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Ions/Tautomers related molecules

MMs01725216
FDA-ZINC00601281