MMsINC Database Search


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MMsINC code: MMs01188720

Type: Neutral
Formula: C₂₀H₃₀N₄O

SMILES:

O=C(N(Cc1nccn1Cc1ccccc1)CC(C)C)NC(C)(C)C

InChI:

InChI=1/C20H30N4O/c1-16(2)13-24(19(25)22-20(3,4)5)15-18-21-11-12-23(18)14-17-9-7-6-8-10-17/h6-12,16H,13-15H2,1-5H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.7415 kcal/mol

Physical Properties
Molecular Weight: 342.487 g/mol	logS: -3.07657	SlogP: 4.4303	Reactive groups: 0

Topological Properties
Globularity: 0.227935	Sterimol/B1: 2.40771	Sterimol/B2: 4.70612	Sterimol/B3: 5.71445
Sterimol/B4: 8.86767	Sterimol/L: 14.7513

Surface and Volume Properties
Accessible surface: 621.423	Positive charged surface: 427.524	Negative charged surface: 193.899	Volume: 365.25
Hydrophobic surface: 494.134	Hydrophilic surface: 127.289

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.