MMsINC Database Search


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MMsINC code: MMs01184228

Type: Neutral
Formula: C₂₁H₃₀N₄O

SMILES:

O=C(N(Cc1nccn1Cc1c(cc(cc1C)C)C)C1CC1)NCCC

InChI:

InChI=1/C21H30N4O/c1-5-8-23-21(26)25(18-6-7-18)14-20-22-9-10-24(20)13-19-16(3)11-15(2)12-17(19)4/h9-12,18H,5-8,13-14H2,1-4H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.7192 kcal/mol

Physical Properties
Molecular Weight: 354.498 g/mol	logS: -3.86731	SlogP: 4.47346	Reactive groups: 0

Topological Properties
Globularity: 0.187683	Sterimol/B1: 2.0613	Sterimol/B2: 4.67289	Sterimol/B3: 4.6742
Sterimol/B4: 11.2376	Sterimol/L: 16.029

Surface and Volume Properties
Accessible surface: 639.863	Positive charged surface: 446.589	Negative charged surface: 193.274	Volume: 376.5
Hydrophobic surface: 532.915	Hydrophilic surface: 106.948

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 1

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Ions/Tautomers related molecules: no related molecules available.