MMsINC Database Search


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MMsINC code: MMs01184833

Type: Neutral
Formula: C₂₁H₃₀N₄O

SMILES:

O=C(N(CC1CC1)Cc1nccn1Cc1cc(ccc1C)C)NCCC

InChI:

InChI=1/C21H30N4O/c1-4-9-23-21(26)25(13-18-7-8-18)15-20-22-10-11-24(20)14-19-12-16(2)5-6-17(19)3/h5-6,10-12,18H,4,7-9,13-15H2,1-3H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.3471 kcal/mol

Physical Properties
Molecular Weight: 354.498 g/mol	logS: -3.46972	SlogP: 4.41264	Reactive groups: 0

Topological Properties
Globularity: 0.117118	Sterimol/B1: 4.02262	Sterimol/B2: 5.21807	Sterimol/B3: 5.69417
Sterimol/B4: 5.82637	Sterimol/L: 17.8

Surface and Volume Properties
Accessible surface: 659.31	Positive charged surface: 461.742	Negative charged surface: 197.569	Volume: 376.625
Hydrophobic surface: 536.169	Hydrophilic surface: 123.141

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.