MMsINC Database Search


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MMsINC code: MMs00220747

Type: Neutral
Formula: C₂₁H₂₈N₂O

SMILES:

O=C(NC1CCCCC1C)c1c2cc(ccc2nc(CC)c1C)C

InChI:

InChI=1/C21H28N2O/c1-5-17-15(4)20(16-12-13(2)10-11-19(16)22-17)21(24)23-18-9-7-6-8-14(18)3/h10-12,14,18H,5-9H2,1-4H3,(H,23,24)/t14-,18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.6727 kcal/mol

Physical Properties
Molecular Weight: 324.468 g/mol	logS: -4.94201	SlogP: 4.72251	Reactive groups: 0

Topological Properties
Globularity: 0.0861932	Sterimol/B1: 2.18086	Sterimol/B2: 2.44075	Sterimol/B3: 5.20479
Sterimol/B4: 10.1475	Sterimol/L: 14.5035

Surface and Volume Properties
Accessible surface: 597.343	Positive charged surface: 398.599	Negative charged surface: 193.1	Volume: 343.375
Hydrophobic surface: 514.375	Hydrophilic surface: 82.968

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

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.