MMsINC Database Search


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MMsINC code: MMs01605745

Type: Neutral
Formula: C₂₁H₃₀N₄O

SMILES:

O=C(N1CCN(CC1)c1cccc(C)c1C)CC(n1ccnc1)CCC

InChI:

InChI=1/C21H30N4O/c1-4-6-19(25-10-9-22-16-25)15-21(26)24-13-11-23(12-14-24)20-8-5-7-17(2)18(20)3/h5,7-10,16,19H,4,6,11-15H2,1-3H3/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.652 kcal/mol

Physical Properties
Molecular Weight: 354.498 g/mol	logS: -3.38079	SlogP: 3.67554	Reactive groups: 0

Topological Properties
Globularity: 0.0716828	Sterimol/B1: 2.49884	Sterimol/B2: 2.56582	Sterimol/B3: 5.38825
Sterimol/B4: 6.99288	Sterimol/L: 19.3834

Surface and Volume Properties
Accessible surface: 647.629	Positive charged surface: 490.057	Negative charged surface: 157.573	Volume: 373.75
Hydrophobic surface: 570.164	Hydrophilic surface: 77.465

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.